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$NC_{6} N$ AND $NC_{5}NC$: COUPLED CLUSTER CALCULATIONS AND IMPROVED ASSIGNMENTS OF IR AND RAMAN SPECTRA

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19648

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Title: $NC_{6} N$ AND $NC_{5}NC$: COUPLED CLUSTER CALCULATIONS AND IMPROVED ASSIGNMENTS OF IR AND RAMAN SPECTRA
Creators: Botschwina, P.; Oswald, R.
Issue Date: 2000
Abstract: On the basis of CCSD(T) calculations, accurate equilibrium structures have been established for $NC_{6} N$ and its less stable isotopomer $NC_{5} NC$. The ground-state rotational constants are predicted to be 561.3(2) and 580.2(2) MHz, respectively. The equilibrium dipole moment of $NC_{5} NC$ is calculated to be 1.38 D. The most intense stretching vibration of $NC_{6} N$ is $v_{5}$ with an integrated IR intensity of 19 $km mol^{-1}$. The $v_{7}$ band is predicted at $885 cm^{-1}$, with a low intensity of 0.3 $km mol^{-1}$. Only three intense vibrational transitions are calculated for $NC_{5} NC$ in the wavenumber range $2000-2300 cm^{-1}$. Inclusion of anharmonicity effects is mandatory to obtain this result; an unusual anharmonicity effect between the fundamentals $v_{1}$ and $v_{2}$ is predicted. Isotopic substitution significantly changes the intensities of the two stretching vibrational bands with highest wavenumber.
URI: http://hdl.handle.net/1811/19648
Other Identifiers: 2000-ME-03
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